4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide

C26H28N8O3 — CID 11432022

IUPAC4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)NCc5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H28N8O3/c1-36-20-9-8-18(14-21(20)37-2)19-16-28-23-22(30-19)24(32-25(27)31-23)33-10-12-34(13-11-33)26(35)29-15-17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3,(H,29,35)(H2,27,28,31,32)
InChIKeyWGPUEJYDXQIORY-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.72
Rot. Bonds6

About 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide

4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide (PubChem CID 11432022) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide
PubChem CID11432022
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)NCc5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H28N8O3/c1-36-20-9-8-18(14-21(20)37-2)19-16-28-23-22(30-19)24(32-25(27)31-23)33-10-12-34(13-11-33)26(35)29-15-17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3,(H,29,35)(H2,27,28,31,32)
InChIKeyWGPUEJYDXQIORY-UHFFFAOYSA-N
XLogP2.72
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide (CID 11432022) is 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide is COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)NCc5ccccc5)CC4)c3n2)cc1OC.
What is the InChIKey of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide?
The InChIKey is WGPUEJYDXQIORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-36-20-9-8-18(14-21(20)37-2)19-16-28-23-22(30-19)24(32-25(27)31-23)33-10-12-34(13-11-33)26(35)29-15-17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3,(H,29,35)(H2,27,28,31,32).
What are the key properties of 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide?
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-benzylpiperazine-1-carboxamide is sourced from PubChem (CID 11432022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).